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Information card for entry 7115769
Preview
Coordinates | 7115769.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H25 N5 O |
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Calculated formula | C20 H25 N5 O |
SMILES | O=C1N(N(C(=NN1C(C)C)c1ncccc1)Cc1ccccc1)C(C)C |
Title of publication | Metal coordination, and metal-ligand redox non-innocence, modulates allosteric C-N bond homolysis in an N-benzyl tetrazine |
Authors of publication | Cooper W. Johnston; Travis R. Schwantje; Michael J. Ferguson; Robert McDonald; Robin G. Hicks |
Journal of publication | Chem.Commun. |
Year of publication | 2014 |
Journal volume | 50 |
Pages of publication | 12542 |
a | 10.0802 ± 0.0008 Å |
b | 9.8139 ± 0.0008 Å |
c | 19.8569 ± 0.0015 Å |
α | 90° |
β | 90.1493 ± 0.0009° |
γ | 90° |
Cell volume | 1964.4 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0516 |
Residual factor for significantly intense reflections | 0.041 |
Weighted residual factors for significantly intense reflections | 0.1041 |
Weighted residual factors for all reflections included in the refinement | 0.1125 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7115769.html
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Users of the data should acknowledge the original authors of the
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